[(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C39H38N2O7S — CID 6687156

IUPAC[(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)O2)c1
InChIInChI=1S/C39H38N2O7S/c1-24-33(23-49-39-41-34(28-11-6-4-7-12-28)36(48-39)29-13-8-5-9-14-29)46-38(47-35(24)30-19-17-27(22-42)18-20-30)31-15-10-16-32(21-31)40-37(44)25(2)45-26(3)43/h4-21,24-25,33,35,38,42H,22-23H2,1-3H3,(H,40,44)/t24-,25-,33+,35?,38+/m0/s1
InChIKeyAELKIVMOTFQYFQ-FCPMDYJLSA-N
MW678.81 g/mol
LogP7.97
Rot. Bonds11

About [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6687156) has the molecular formula C39H38N2O7S and a molecular weight of 678.81 g/mol. Its IUPAC name is [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
PubChem CID6687156
Molecular FormulaC39H38N2O7S
Molecular Weight678.81 g/mol
Exact Mass678.24
IUPAC Name[(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)O2)c1
InChIInChI=1S/C39H38N2O7S/c1-24-33(23-49-39-41-34(28-11-6-4-7-12-28)36(48-39)29-13-8-5-9-14-29)46-38(47-35(24)30-19-17-27(22-42)18-20-30)31-15-10-16-32(21-31)40-37(44)25(2)45-26(3)43/h4-21,24-25,33,35,38,42H,22-23H2,1-3H3,(H,40,44)/t24-,25-,33+,35?,38+/m0/s1
InChIKeyAELKIVMOTFQYFQ-FCPMDYJLSA-N
XLogP7.97
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

[1-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3443597
[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6692925
1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 3402597
N-[3-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 6692904
[(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6688189
N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680754
[1-[[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 4526564
[4-[(4R,5R,6S)-2-(3-aminophenyl)-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6680762
1-(1-adamantyl)-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 5097585
[(2S)-1-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6680522
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6682790
[(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6707238

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6687156) is [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)O2)c1.
What is the InChIKey of [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The InChIKey is AELKIVMOTFQYFQ-FCPMDYJLSA-N. The full InChI is InChI=1S/C39H38N2O7S/c1-24-33(23-49-39-41-34(28-11-6-4-7-12-28)36(48-39)29-13-8-5-9-14-29)46-38(47-35(24)30-19-17-27(22-42)18-20-30)31-15-10-16-32(21-31)40-37(44)25(2)45-26(3)43/h4-21,24-25,33,35,38,42H,22-23H2,1-3H3,(H,40,44)/t24-,25-,33+,35?,38+/m0/s1.
What are the key properties of [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 678.81 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6687156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).